Periplocoside A
基本情報
- CAS
114828-46-5- 標準SMILES
COC1=CC(C)OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(O)C(C)OC3CC4OCC5(CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9OC(C)C(O)C(OC)C9OC(C)=O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)OOC4C(C)O3)C2)C1=O- InChIKey
RTMAZVHPRZLMEU-UHFFFAOYSA-N- 分子式
- C72H114O27
- 平均分子量
- 1,411.7 g/mol
- 単同位体質量
- 1,410.75474836
概要
isolated from Periploca sepium; structure given in first source; MF: C72-H114-O27
名称と識別子
- 優先名称
- Periplocoside A
- IUPAC
- [5-hydroxy-2-[6-[6-[6-[7-[1-[17-hydroxy-3-[(4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl)oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
- 英語名
- periplocoside A
- 分子式
- C72H114O27
- 分子量
- 1411.65936
名称と別名
Periplocoside A114828-46-5RefChem:171781(5-hydroxy-2-(6-(6-(6-(7-(1-(17-hydroxy-3-((4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta(a)phenanthren-17-yl)ethoxy)-4'-methoxy-2',9-dimethylspiro(4,5a,6,7,9,9a-hexahydropyrano(3,4-c)(1,2,5)trioxepine-3,6'-oxane)-3'-yl)oxy-4-methoxy-2-methyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl) acetateSCHEMBL29381288
データベース識別子
- CAS
114828-46-5- PubChem CID
- 163942
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 287 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 27
- 回転可能結合数
- 21
- 重原子数
- 99
- 形式電荷
- 0
- 複雑度
- 2,800
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